2-[(4-chloro-3-nitrophenyl)formamido]acetic acid

• ChemBase ID: 231625
• Molecular Formular: C9H7ClN2O5
• Molecular Mass: 258.61528
• Monoisotopic Mass: 258.00434901
• SMILES: [N+](=O)(c1cc(C(=O)NCC(=O)O)ccc1Cl)[O-]
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H7ClN2O5/c10-6-2-1-5(3-7(6)12(16)17)9(15)11-4-8(13)14/h1-3H,4H2,(H,11,15)(H,13,14)
• InChIKey: CHUZVRRDYRHNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-3-nitrophenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-chloro-3-nitrophenyl)formamido]acetic acid
• Synonyms: (4-Chloro-3-nitro-benzoylamino)-acetic acid

Database IDs

• MDL Number: MFCD00445939
• PubChem SID: 164287535
• PubChem CID: 1548347

CALCULATED PROPERTIES

• Acid pKa: 2.4958055
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8216966
• LogD (pH = 7.4): -2.4419513
• Log P: 1.0695744
• Molar Refractivity: 58.2472 cm^3
• Polarizability: 21.45747 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.412

Product Information

• Purity: 95%